Detailed information for compound 24964

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 457.539 | Formula: C28H28FN3O2
  • H donors: 1 H acceptors: 1 LogP: 5.07 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccccc1N1CCN(CC1)C(=O)CCc1c([nH]c2c1cc(F)cc2)c1ccccc1
  • InChi: 1S/C28H28FN3O2/c1-34-26-10-6-5-9-25(26)31-15-17-32(18-16-31)27(33)14-12-22-23-19-21(29)11-13-24(23)30-28(22)20-7-3-2-4-8-20/h2-11,13,19,30H,12,14-18H2,1H3
  • InChiKey: DQVKBCGJAWOSEV-UHFFFAOYSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens tachykinin receptor 1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum ko:K04224 tachykinin receptor 3, putative Get druggable targets OG5_137770 All targets in OG5_137770

By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Schistosoma mansoni family S10 unassigned peptidase (S10 family) 0.0141 0.1844 0.1844
Schistosoma mansoni hyperpolarization activated cyclic nucleotide-gated potassium channel 0.0238 0.3545 0.3545
Onchocerca volvulus Uncharacterized serine carboxypeptidase homolog 0.0141 0.1844 1
Schistosoma mansoni family S10 non-peptidase homologue (S10 family) 0.0141 0.1844 0.1844
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0166 0.2286 1
Trypanosoma brucei serine peptidase, Clan SC, Family S10 0.0141 0.1844 1
Schistosoma mansoni hyperpolarization activated cyclic nucleotide-gated potassium channel 0.0603 1 1
Brugia malayi Glycosyl hydrolases family 31 protein 0.0166 0.2286 1
Leishmania major serine carboxypeptidase (CBP1), putative,serine peptidase, Clan SC, Family S10 0.0141 0.1844 1
Echinococcus multilocularis hypothetical protein 0.0353 0.559 0.559
Trypanosoma cruzi serine carboxypeptidase (CBP1), putative 0.0141 0.1844 1
Schistosoma mansoni alpha-glucosidase 0.0143 0.1877 0.1877
Echinococcus granulosus lysosomal protective protein 0.0141 0.1844 0.1844
Trypanosoma cruzi serine peptidase, Clan SC, Family S10, putative 0.0141 0.1844 1
Brugia malayi Serine carboxypeptidase F41C3.5 precursor 0.0141 0.1844 0.8068
Echinococcus granulosus potassium:sodium hyperpolarization activated 0.0603 1 1
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0037 0 0.5
Echinococcus multilocularis potassium:sodium hyperpolarization activated 0.0603 1 1
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0037 0 0.5
Trypanosoma brucei serine peptidase, Clan SC, Family S10 0.0141 0.1844 1
Echinococcus granulosus family S10 non peptidase ue S10 family 0.0127 0.1598 0.1598
Loa Loa (eye worm) hypothetical protein 0.0141 0.1844 0.8068
Echinococcus multilocularis lysosomal protective protein 0.0141 0.1844 0.1844
Trypanosoma cruzi serine peptidase, Clan SC, Family S10, putative 0.0141 0.1844 1
Echinococcus multilocularis family S10 non peptidase ue (S10 family) 0.0127 0.1598 0.1598
Schistosoma mansoni hyperpolarization activated cyclic nucleotide-gated potassium channel 0.0603 1 1
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.025 0.3758 1
Trypanosoma brucei serine peptidase, Clan SC, Family S10 0.0141 0.1844 1
Toxoplasma gondii glycosyl hydrolase, family 31 protein 0.0037 0 0.5
Schistosoma mansoni alpha-glucosidase 0.0143 0.1877 0.1877
Echinococcus granulosus lysosomal alpha glucosidase 0.0166 0.2286 0.2286
Echinococcus granulosus Ion_trans_N domain containing protein 0.0353 0.559 0.559
Echinococcus multilocularis lysosomal alpha glucosidase 0.0166 0.2286 0.2286
Echinococcus multilocularis lysosomal alpha glucosidase 0.0166 0.2286 0.2286
Trypanosoma cruzi serine carboxypeptidase (CBP1), putative 0.0141 0.1844 1
Schistosoma mansoni hypothetical protein 0.0353 0.559 0.559
Echinococcus multilocularis hyperpolarization activated cyclic 0.0603 1 1
Echinococcus granulosus hyperpolarization activated cyclic 0.0603 1 1
Echinococcus multilocularis hyperpolarization activated cyclic 0.0603 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 87 nM Concentration required for displacement of [125I]-labeled substance P from cloned hNK1 receptor expressed in CHO cells ChEMBL. 11354384
IC50 (binding) = 87 nM Concentration required for displacement of [125I]-labeled substance P from cloned hNK1 receptor expressed in CHO cells ChEMBL. 11354384

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.

Annotated phenotypes:

We have no manually annotated phenotypes for this drug. What does this mean? / Care to help?
In TDR Targets, information about phenotypes that are caused by drugs, or by genetic manipulation of cells (e.g. gene knockouts or knockdowns) is manually curated from the literature. These descriptions help to describe the potential of the target for drug development. If no information is available for this gene or if the information is incomplete, this may mean that i) the papers containing this information either appeared after the curation effort for this organism was carried out or they were inadvertently missed by curators; or that ii) the curation effort for this organism has not yet started.
 
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.

External resources for this compound

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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